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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:49 UTC

Update Date

2022-03-07 02:49:15 UTC

HMDB ID

HMDB0002353

Secondary Accession Numbers

HMDB02353

Metabolite Identification

Common Name

Dicrocin

Description

Dicrocin is a water-soluble crocetin glycoside, a carotenoid pigment of saffron (Crocus sativus L.) that has been used as a spice for flavoring and coloring food preparations, and in Chinese traditional medicine as an anodyne or tranquilizer. Saffron is now used worldwide in folk medicine and is reputed to be useful in treating various human disorders such as heart and blood disorders. Stroke and heart attack are involved in reputed folkloric uses of saffron. Saffron is orally administrated as a decoction. Saffron extract exerts a protective effect on renal ischemia reperfusion induced oxidative damage in rats. (PMID: 17215084 ). Crocetin esters present in saffron stigmas and in Gardenia jasminoides Ellis fruit are the compounds responsible for their color. (PMID: 16448211 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 02231219302D          

 46 47  0  0  1  0            999 V2000
    3.0425   -7.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -6.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714   -7.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -6.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9003   -7.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148   -6.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293   -7.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0437   -6.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7581   -7.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4726   -6.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1870   -7.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6160   -7.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7593   -6.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  4  3  1  0  0  0  0
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 44 43  1  0  0  0  0
 45  2  1  0  0  0  0
 29 46  1  1  0  0  0
M  END

HMDB0002353
     RDKit          3D
Dicrocin
 90 91  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 02231219302D          

 46 47  0  0  1  0            999 V2000
    3.0425   -7.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1870   -7.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9015   -6.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6160   -7.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3304   -6.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0449   -7.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7593   -6.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7593   -6.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425   -8.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148   -6.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0449   -8.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1870   -8.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -6.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0425   -5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1882   -6.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1882   -6.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9027   -5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6172   -6.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6172   -6.8278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9027   -7.2403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.3316   -7.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9027   -8.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3280   -3.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -4.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -3.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -6.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -6.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18  1  2  0  0  0  0
 19  6  1  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 22  1  1  0  0  0  0
 23 16  1  0  0  0  0
 24 22  1  6  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 29 24  1  0  0  0  0
 30 23  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 35 30  1  0  0  0  0
 32 36  1  6  0  0  0
 37 36  1  0  0  0  0
 33 38  1  1  0  0  0
 34 39  1  6  0  0  0
 35 40  1  1  0  0  0
 28 41  1  6  0  0  0
 27 42  1  1  0  0  0
 26 43  1  6  0  0  0
 44 43  1  0  0  0  0
 45  2  1  0  0  0  0
 29 46  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0002353

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1OC(OC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31+,32?/m1/s1

> <INCHI_KEY>
QBZWPZHDUZGTLS-BLVFRQJQSA-N

> <FORMULA>
C32H44O14

> <MOLECULAR_WEIGHT>
652.6834

> <EXACT_MASS>
652.273106116

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
69.19943467313698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
0.3307337106666674

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.417357472061639

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.894693007978525

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938228983064

> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999998

> <JCHEM_REFRACTIVITY>
168.65920000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicrocin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002353
     RDKit          3D
Dicrocin
 90 91  0  0  0  0  0  0  0  0999 V2000
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  3 50  1  0
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 11 56  1  0
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 46 90  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       5.679 -13.515   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.013 -12.745   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.347 -13.515   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.680 -12.745   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.014 -13.515   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.348 -12.745   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.681 -13.515   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.015 -12.745   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.348 -13.515   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.682 -12.745   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.016 -13.515   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.349 -12.745   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.683 -13.515   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.017 -12.745   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.350 -13.515   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.684 -12.745   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      25.684 -11.205   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.679 -15.055   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.348 -11.205   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.350 -15.055   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.016 -15.055   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.346 -12.745   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      27.018 -13.515   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.346 -11.205   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.012 -10.435   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.012  -8.895   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.346  -8.125   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.679  -8.895   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.679 -10.435   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.351 -12.745   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      28.351 -11.205   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      29.685 -10.435   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.019 -11.205   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.019 -12.745   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.685 -13.515   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.685  -8.895   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      31.019  -8.125   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      32.352 -10.435   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      32.352 -13.515   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      29.685 -15.055   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.013  -8.125   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.346  -6.585   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.678  -8.125   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.678  -6.585   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.013 -11.787   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.013 -11.205   0.000  0.00  0.00           O+0
CONECT    1    2   18   22                                                  
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16                                                            
CONECT   18    1                                                            
CONECT   19    6                                                            
CONECT   20   15                                                            
CONECT   21   11                                                            
CONECT   22    1   24                                                       
CONECT   23   16   30                                                       
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   43                                                  
CONECT   27   26   28   42                                                  
CONECT   28   27   29   41                                                  
CONECT   29   28   24   46                                                  
CONECT   30   23   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   30   40                                                  
CONECT   36   32   37                                                       
CONECT   37   36                                                            
CONECT   38   33                                                            
CONECT   39   34                                                            
CONECT   40   35                                                            
CONECT   41   28                                                            
CONECT   42   27                                                            
CONECT   43   26   44                                                       
CONECT   44   43                                                            
CONECT   45    2                                                            
CONECT   46   29                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

COMPND    HMDB0002353
HETATM    1  C1  UNL     1      -2.252  -4.313  -0.275  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.494  -2.839  -0.287  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.799  -2.219  -0.384  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.962  -2.890  -0.531  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.187  -2.143  -0.609  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.399  -2.670  -0.759  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.509  -4.140  -0.862  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.501  -1.750  -0.794  1.00  0.00           C  
HETATM    9  O1  UNL     1      -8.298  -0.463  -0.587  1.00  0.00           O  
HETATM   10  O2  UNL     1      -9.809  -2.038  -1.030  1.00  0.00           O  
HETATM   11  C9  UNL     1     -10.789  -1.028  -1.028  1.00  0.00           C  
HETATM   12  O3  UNL     1     -11.059  -0.617  -2.364  1.00  0.00           O  
HETATM   13  C10 UNL     1     -11.833   0.516  -2.361  1.00  0.00           C  
HETATM   14  C11 UNL     1     -11.216   1.568  -1.432  1.00  0.00           C  
HETATM   15  O4  UNL     1      -9.923   1.888  -1.718  1.00  0.00           O  
HETATM   16  C12 UNL     1     -13.198   0.249  -1.744  1.00  0.00           C  
HETATM   17  O5  UNL     1     -13.928  -0.493  -2.686  1.00  0.00           O  
HETATM   18  C13 UNL     1     -13.143  -0.464  -0.461  1.00  0.00           C  
HETATM   19  O6  UNL     1     -13.164   0.403   0.651  1.00  0.00           O  
HETATM   20  C14 UNL     1     -11.996  -1.404  -0.309  1.00  0.00           C  
HETATM   21  O7  UNL     1     -12.480  -2.680  -0.705  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.472  -2.037  -0.156  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.096  -2.381   0.006  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.810  -1.415   0.146  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.198  -1.753   0.320  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.151  -0.879   0.498  1.00  0.00           C  
HETATM   27  C20 UNL     1       2.783   0.573   0.526  1.00  0.00           C  
HETATM   28  C21 UNL     1       4.551  -1.265   0.757  1.00  0.00           C  
HETATM   29  C22 UNL     1       5.434  -0.241   0.885  1.00  0.00           C  
HETATM   30  C23 UNL     1       6.853  -0.471   1.141  1.00  0.00           C  
HETATM   31  C24 UNL     1       7.614   0.594   1.225  1.00  0.00           C  
HETATM   32  C25 UNL     1       7.033   1.936   1.071  1.00  0.00           C  
HETATM   33  C26 UNL     1       9.084   0.421   1.562  1.00  0.00           C  
HETATM   34  O8  UNL     1       9.492  -0.703   1.843  1.00  0.00           O  
HETATM   35  O9  UNL     1       9.833   1.551   1.499  1.00  0.00           O  
HETATM   36  C27 UNL     1      11.199   1.482   1.787  1.00  0.00           C  
HETATM   37  O10 UNL     1      11.799   2.529   2.359  1.00  0.00           O  
HETATM   38  C28 UNL     1      11.920   3.691   1.586  1.00  0.00           C  
HETATM   39  C29 UNL     1      10.600   4.454   1.554  1.00  0.00           C  
HETATM   40  O11 UNL     1      10.307   4.818   2.858  1.00  0.00           O  
HETATM   41  C30 UNL     1      12.469   3.473   0.230  1.00  0.00           C  
HETATM   42  O12 UNL     1      13.865   3.331   0.359  1.00  0.00           O  
HETATM   43  C31 UNL     1      11.929   2.236  -0.449  1.00  0.00           C  
HETATM   44  O13 UNL     1      10.695   2.533  -1.045  1.00  0.00           O  
HETATM   45  C32 UNL     1      11.829   1.058   0.415  1.00  0.00           C  
HETATM   46  O14 UNL     1      12.999   0.377   0.714  1.00  0.00           O  
HETATM   47  H1  UNL     1      -3.167  -4.887  -0.043  1.00  0.00           H  
HETATM   48  H2  UNL     1      -1.510  -4.480   0.545  1.00  0.00           H  
HETATM   49  H3  UNL     1      -1.871  -4.649  -1.258  1.00  0.00           H  
HETATM   50  H4  UNL     1      -3.913  -1.150  -0.354  1.00  0.00           H  
HETATM   51  H5  UNL     1      -4.836  -3.957  -0.616  1.00  0.00           H  
HETATM   52  H6  UNL     1      -6.124  -1.046  -0.580  1.00  0.00           H  
HETATM   53  H7  UNL     1      -8.544  -4.387  -1.183  1.00  0.00           H  
HETATM   54  H8  UNL     1      -6.760  -4.488  -1.598  1.00  0.00           H  
HETATM   55  H9  UNL     1      -7.361  -4.582   0.160  1.00  0.00           H  
HETATM   56  H10 UNL     1     -10.293  -0.118  -0.615  1.00  0.00           H  
HETATM   57  H11 UNL     1     -12.015   0.996  -3.317  1.00  0.00           H  
HETATM   58  H12 UNL     1     -11.798   2.546  -1.580  1.00  0.00           H  
HETATM   59  H13 UNL     1     -11.371   1.351  -0.371  1.00  0.00           H  
HETATM   60  H14 UNL     1      -9.580   2.623  -1.159  1.00  0.00           H  
HETATM   61  H15 UNL     1     -13.741   1.227  -1.603  1.00  0.00           H  
HETATM   62  H16 UNL     1     -13.574  -1.440  -2.611  1.00  0.00           H  
HETATM   63  H17 UNL     1     -14.100  -1.091  -0.407  1.00  0.00           H  
HETATM   64  H18 UNL     1     -14.108   0.540   0.898  1.00  0.00           H  
HETATM   65  H19 UNL     1     -11.789  -1.581   0.813  1.00  0.00           H  
HETATM   66  H20 UNL     1     -11.726  -3.146  -1.098  1.00  0.00           H  
HETATM   67  H21 UNL     1      -1.710  -0.949  -0.170  1.00  0.00           H  
HETATM   68  H22 UNL     1       0.242  -3.391   0.014  1.00  0.00           H  
HETATM   69  H23 UNL     1       0.427  -0.381   0.095  1.00  0.00           H  
HETATM   70  H24 UNL     1       2.474  -2.832   0.252  1.00  0.00           H  
HETATM   71  H25 UNL     1       3.256   1.165  -0.297  1.00  0.00           H  
HETATM   72  H26 UNL     1       3.210   1.042   1.485  1.00  0.00           H  
HETATM   73  H27 UNL     1       1.731   0.802   0.575  1.00  0.00           H  
HETATM   74  H28 UNL     1       4.881  -2.242   0.837  1.00  0.00           H  
HETATM   75  H29 UNL     1       5.024   0.739   0.816  1.00  0.00           H  
HETATM   76  H30 UNL     1       7.240  -1.448   1.249  1.00  0.00           H  
HETATM   77  H31 UNL     1       6.651   2.187   0.084  1.00  0.00           H  
HETATM   78  H32 UNL     1       6.149   2.070   1.768  1.00  0.00           H  
HETATM   79  H33 UNL     1       7.771   2.718   1.458  1.00  0.00           H  
HETATM   80  H34 UNL     1      11.371   0.523   2.375  1.00  0.00           H  
HETATM   81  H35 UNL     1      12.621   4.370   2.139  1.00  0.00           H  
HETATM   82  H36 UNL     1       9.760   3.831   1.177  1.00  0.00           H  
HETATM   83  H37 UNL     1      10.713   5.266   0.837  1.00  0.00           H  
HETATM   84  H38 UNL     1       9.687   5.583   2.895  1.00  0.00           H  
HETATM   85  H39 UNL     1      12.210   4.358  -0.422  1.00  0.00           H  
HETATM   86  H40 UNL     1      14.276   3.404  -0.554  1.00  0.00           H  
HETATM   87  H41 UNL     1      12.662   2.013  -1.267  1.00  0.00           H  
HETATM   88  H42 UNL     1      10.756   2.319  -1.998  1.00  0.00           H  
HETATM   89  H43 UNL     1      11.117   0.305  -0.008  1.00  0.00           H  
HETATM   90  H44 UNL     1      12.726  -0.450   1.225  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   22   22
CONECT    3    4    4   50
CONECT    4    5   51
CONECT    5    6    6   52
CONECT    6    7    8
CONECT    7   53   54   55
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   20   56
CONECT   12   13
CONECT   13   14   16   57
CONECT   14   15   58   59
CONECT   15   60
CONECT   16   17   18   61
CONECT   17   62
CONECT   18   19   20   63
CONECT   19   64
CONECT   20   21   65
CONECT   21   66
CONECT   22   23   67
CONECT   23   24   24   68
CONECT   24   25   69
CONECT   25   26   26   70
CONECT   26   27   28
CONECT   27   71   72   73
CONECT   28   29   29   74
CONECT   29   30   75
CONECT   30   31   31   76
CONECT   31   32   33
CONECT   32   77   78   79
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   37   45   80
CONECT   37   38
CONECT   38   39   41   81
CONECT   39   40   82   83
CONECT   40   84
CONECT   41   42   43   85
CONECT   42   86
CONECT   43   44   45   87
CONECT   44   88
CONECT   45   46   89
CONECT   46   90
END

HMDB0002353
     RDKit          3D
Dicrocin
 90 91  0  0  0  0  0  0  0  0999 V2000
   -2.2524   -4.3130   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -2.8385   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987   -2.2190   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9620   -2.8899   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1874   -2.1427   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3987   -2.6702   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5094   -4.1402   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5014   -1.7499   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2982   -0.4628   -0.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8088   -2.0377   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7889   -1.0283   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0588   -0.6173   -2.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8335    0.5157   -2.3609 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2155    1.5682   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9229    1.8877   -1.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1980    0.2490   -1.7444 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.9276   -0.4930   -2.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1427   -0.4643   -0.4609 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.1643    0.4029    0.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9965   -1.4040   -0.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.4803   -2.6804   -0.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724   -2.0373   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961   -2.3813    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -1.4153    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -1.7534    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.8788    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    0.5734    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -1.2650    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4342   -0.2408    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -0.4709    1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6136    0.5937    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330    1.9362    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0840    0.4206    1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924   -0.7033    1.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8331    1.5508    1.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1991    1.4820    1.7869 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7993    2.5291    2.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9200    3.6908    1.5856 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5999    4.4538    1.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3066    4.8176    2.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4693    3.4733    0.2297 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8652    3.3307    0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9287    2.2360   -0.4486 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6955    2.5329   -1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8291    1.0582    0.4147 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9989    0.3775    0.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -4.8870   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -4.4797    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   -4.6491   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128   -1.1502   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361   -3.9571   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1236   -1.0459   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5442   -4.3870   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7601   -4.4883   -1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3613   -4.5821    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2932   -0.1176   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0155    0.9959   -3.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7983    2.5456   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3713    1.3513   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5803    2.6228   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7412    1.2266   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5736   -1.4396   -2.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1004   -1.0905   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1080    0.5401    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7890   -1.5806    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7261   -3.1465   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   -0.9493   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -3.3914    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -0.3808    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -2.8315    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    1.1647   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105    1.0423    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    0.8025    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808   -2.2415    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    0.7385    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403   -1.4476    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    2.1866    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1490    2.0703    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    2.7179    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3709    0.5229    2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6206    4.3704    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7596    3.8312    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7130    5.2661    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6875    5.5829    2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2097    4.3576   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2755    3.4044   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6620    2.0127   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7561    2.3185   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1166    0.3050   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7257   -0.4502    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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 14 15  1  0
 13 16  1  0
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 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  2 22  2  0
 22 23  1  0
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 24 25  1  0
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  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  4 51  1  0
  5 52  1  0
  7 53  1  0
  7 54  1  0
  7 55  1  0
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 46 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Crocetin di-(beta-D-glucosyl)-ester	HMDB
Crocetin di-(beta-delta-glucosyl)-ester	HMDB
(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid	HMDB

Chemical Formula

C₃₂H₄₄O₁₄

Average Molecular Weight

652.6834

Monoisotopic Molecular Weight

652.273106116

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

Traditional Name

dicrocin

CAS Registry Number

57710-64-2

SMILES

OC[C@H]1OC(OC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31+,32?/m1/s1

InChI Key

QBZWPZHDUZGTLS-BLVFRQJQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Monosaccharide
Fatty acyl
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0002353)
Membrane (HMDB: HMDB0002353)

Source

Exogenous

Exogenous (HMDB: HMDB0002353)

Food

Herb and spice

Spice

Saffron (FooDB: FOOD00063)

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	1.56	ALOGPS
logP	0.33	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	232.9 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	168.66 m³·mol⁻¹	ChemAxon
Polarizability	69.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	238.594	30932474
DeepCCS	[M-H]-	236.769	30932474
DeepCCS	[M-2H]-	270.789	30932474
DeepCCS	[M+Na]+	244.564	30932474
AllCCS	[M+H]+	254.4	32859911
AllCCS	[M+H-H2O]+	253.3	32859911
AllCCS	[M+NH4]+	255.4	32859911
AllCCS	[M+Na]+	255.7	32859911
AllCCS	[M-H]-	247.3	32859911
AllCCS	[M+Na-2H]-	251.8	32859911
AllCCS	[M+HCOO]-	256.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dicrocin	OC[C@H]1OC(OC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	6753.7	Standard polar	33892256
Dicrocin	OC[C@H]1OC(OC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5181.1	Standard non polar	33892256
Dicrocin	OC[C@H]1OC(OC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	5415.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dicrocin,1TMS,isomer #1	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5125.3	Semi standard non polar	33892256
Dicrocin,1TMS,isomer #2	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5125.7	Semi standard non polar	33892256
Dicrocin,1TMS,isomer #3	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5102.5	Semi standard non polar	33892256
Dicrocin,1TMS,isomer #4	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5081.8	Semi standard non polar	33892256
Dicrocin,1TMS,isomer #5	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5097.8	Semi standard non polar	33892256
Dicrocin,1TMS,isomer #6	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5145.0	Semi standard non polar	33892256
Dicrocin,1TMS,isomer #7	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5098.2	Semi standard non polar	33892256
Dicrocin,1TMS,isomer #8	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5110.5	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #1	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5022.8	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #10	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5059.4	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #11	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5019.1	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #12	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5017.6	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #13	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5020.5	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #14	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5006.4	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #15	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4997.1	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #16	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5038.9	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #17	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4987.4	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #18	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4991.2	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #19	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4992.4	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #2	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5026.7	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #20	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4983.6	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #21	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	5022.6	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #22	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5000.6	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #23	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4998.5	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #24	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4986.6	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #25	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5032.1	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #26	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5045.8	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #27	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5025.5	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #28	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5000.0	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #3	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5068.7	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #4	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5034.3	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #5	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	5010.5	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #6	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4995.0	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #7	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	5007.1	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #8	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5021.4	Semi standard non polar	33892256
Dicrocin,2TMS,isomer #9	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5007.3	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #1	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4956.9	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #10	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4938.0	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #11	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4941.8	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #12	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4967.8	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #13	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4968.2	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #14	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4958.1	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #15	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4962.3	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #16	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4930.0	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #17	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4932.7	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #18	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4930.4	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #19	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4922.5	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #2	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4973.4	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #20	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4920.0	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #21	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4935.4	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #22	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4936.0	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #23	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4964.5	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #24	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4942.1	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #25	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4945.3	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #26	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4941.1	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #27	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4952.6	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #28	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4937.9	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #29	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4938.2	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #3	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4936.2	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #30	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4935.5	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #31	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4965.6	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #32	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4968.9	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #33	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4963.8	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #34	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4947.9	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #35	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4935.4	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #36	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4954.4	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #37	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4939.5	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #38	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4967.2	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #39	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4934.4	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #4	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4938.2	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #40	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4932.4	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #41	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4954.7	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #42	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4930.6	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #43	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4927.8	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #44	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4954.3	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #45	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4954.7	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #46	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4949.3	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #47	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4930.5	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #48	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4958.7	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #49	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4943.5	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #5	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4928.0	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #50	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4944.4	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #51	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4938.4	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #52	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4964.2	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #53	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4932.1	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #54	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4959.5	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #55	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4946.0	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #56	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4969.8	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #6	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4932.8	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #7	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4971.8	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #8	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4945.4	Semi standard non polar	33892256
Dicrocin,3TMS,isomer #9	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4950.1	Semi standard non polar	33892256
Dicrocin,1TBDMS,isomer #1	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5330.6	Semi standard non polar	33892256
Dicrocin,1TBDMS,isomer #2	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5331.4	Semi standard non polar	33892256
Dicrocin,1TBDMS,isomer #3	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5301.5	Semi standard non polar	33892256
Dicrocin,1TBDMS,isomer #4	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5287.2	Semi standard non polar	33892256
Dicrocin,1TBDMS,isomer #5	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5287.7	Semi standard non polar	33892256
Dicrocin,1TBDMS,isomer #6	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5319.4	Semi standard non polar	33892256
Dicrocin,1TBDMS,isomer #7	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5302.8	Semi standard non polar	33892256
Dicrocin,1TBDMS,isomer #8	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5308.3	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #1	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5423.1	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #10	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5431.7	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #11	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5421.2	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #12	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5434.9	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #13	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5418.3	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #14	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5414.5	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #15	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5414.8	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #16	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5419.8	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #17	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5401.1	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #18	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5401.5	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #19	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5409.2	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #2	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5440.8	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #20	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5407.3	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #21	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5414.1	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #22	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	5411.4	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #23	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5403.1	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #24	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5401.6	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #25	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5408.6	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #26	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5426.1	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #27	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5416.0	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #28	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5410.3	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #3	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5438.4	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #4	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5441.5	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #5	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	5420.6	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #6	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5415.3	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #7	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5409.4	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #8	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5424.9	Semi standard non polar	33892256
Dicrocin,2TBDMS,isomer #9	CC(/C=C/C=C(\C)C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	5423.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-7900514000-84f9a8a8950fdff24075	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicrocin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicrocin 10V, Positive-QTOF	splash10-0ir3-0405904000-03f032b849065cb2b91e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicrocin 20V, Positive-QTOF	splash10-03k9-1546901000-6969fe5aab8e989888e9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicrocin 40V, Positive-QTOF	splash10-020r-5898201000-ad58bcabc1d3fedd67ba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicrocin 10V, Negative-QTOF	splash10-0udr-0303809000-2705a84ac573f5922cb8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicrocin 20V, Negative-QTOF	splash10-0239-4703904000-3d5ee8d1cf82561e9766	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicrocin 40V, Negative-QTOF	splash10-029f-9704300000-34302d7b6fca2404f057	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicrocin 10V, Negative-QTOF	splash10-0udi-0612809000-04f51bda9193f1679cf1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicrocin 20V, Negative-QTOF	splash10-0uy1-2201941000-b5ad051abd62d5cbe9fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicrocin 40V, Negative-QTOF	splash10-00kk-2022900000-e21650364c7984532cef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicrocin 10V, Positive-QTOF	splash10-0ums-0613907000-bf2be4bb52ef16467ecd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicrocin 20V, Positive-QTOF	splash10-045d-1665930000-c519c236a2c727911769	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicrocin 40V, Positive-QTOF	splash10-00ai-3920210000-7d5185e1b7d7b05d03fb	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018633

KNApSAcK ID

Not Available

Chemspider ID

17216196

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22833595

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Ochiai T, Shimeno H, Mishima K, Iwasaki K, Fujiwara M, Tanaka H, Shoyama Y, Toda A, Eyanagi R, Soeda S: Protective effects of carotenoids from saffron on neuronal injury in vitro and in vivo. Biochim Biophys Acta. 2007 Apr;1770(4):578-84. Epub 2006 Dec 5. [PubMed:17215084 ]
Carmona M, Zalacain A, Sanchez AM, Novella JL, Alonso GL: Crocetin esters, picrocrocin and its related compounds present in Crocus sativus stigmas and Gardenia jasminoides fruits. Tentative identification of seven new compounds by LC-ESI-MS. J Agric Food Chem. 2006 Feb 8;54(3):973-9. [PubMed:16448211 ]

Showing metabocard for Dicrocin (HMDB0002353)

MOL for HMDB0002353 (Dicrocin)

3D MOL for HMDB0002353 (Dicrocin)

3D SDF for HMDB0002353 (Dicrocin)

3D-SDF for HMDB0002353 (Dicrocin)

PDB for HMDB0002353 (Dicrocin)

3D PDB for HMDB0002353 (Dicrocin)

SMILES for HMDB0002353 (Dicrocin)

INCHI for HMDB0002353 (Dicrocin)

Structure for HMDB0002353 (Dicrocin)

3D Structure for HMDB0002353 (Dicrocin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra